
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-73
Date:   Mon Oct  2 15:12:27 2023
Arch:   x86_64
Pid:    1268423
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/firstext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 179.84 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 241.59 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:13:34   -15.418396  -0.55  -4.43c   -0.0000           3
iter:   2 15:13:40   -15.428683  -1.36  -4.43c   -0.0000           4
iter:   3 15:13:45   -15.428819  -0.65  -4.32c   +0.0000           3
iter:   4 15:13:50   -15.429078c -0.49  -4.42c   +0.0000           3
iter:   5 15:13:55   -15.429543c -0.57  -4.78c   +0.0000           3
iter:   6 15:13:59   -15.430354c -1.47  -4.68c   -0.0000           2
iter:   7 15:14:04   -15.430505c -1.82  -4.96c   -0.0000           3
iter:   8 15:14:07   -15.430394c -1.21  -4.54c   -0.0000           2
iter:   9 15:14:09   -15.430567c -2.38  -3.90    -0.0000           1
iter:  10 15:14:11   -15.430582c -2.68  -3.88    -0.0000           1
iter:  11 15:14:14   -15.430587c -2.69  -4.79c   +0.0000           2
iter:  12 15:14:16   -15.430547c -1.77  -3.98    +0.0000           1
iter:  13 15:14:18   -15.430594c -3.83  -4.37c   +0.0000           1
iter:  14 15:14:20   -15.430595c -4.77  -4.90c   +0.0000           1
iter:  15 15:14:22   -15.430595c -3.81  -4.54c   +0.0000           1
iter:  16 15:14:24   -15.430593c -2.99  -4.59c   +0.0000           1
iter:  17 15:14:26   -15.430595c -4.68  -5.02c   +0.0000           1
iter:  18 15:14:28   -15.430595c -5.51  -5.37c   +0.0000           1
iter:  19 15:14:29   -15.430595c -5.01  -5.20c   +0.0000           1
iter:  20 15:14:31   -15.430595c -4.22  -5.16c   +0.0000           1
iter:  21 15:14:33   -15.430595c -5.53  -5.45c   +0.0000           1
iter:  22 15:14:35   -15.430595c -5.97  -5.67c   +0.0000           1
iter:  23 15:14:38   -15.430595c -5.63  -5.52c   +0.0000           1
iter:  24 15:14:40   -15.430595c -4.61  -5.28c   +0.0000           1
iter:  25 15:14:42   -15.430595c -5.44  -5.58c   +0.0000           1
iter:  26 15:14:45   -15.430595c -5.65  -5.43c   +0.0000           1
iter:  27 15:14:48   -15.430595c -4.94  -5.32c   +0.0000           2
iter:  28 15:14:50   -15.430595c -4.70  -5.35c   +0.0000           1
iter:  29 15:14:52   -15.430595c -5.57  -5.51c   +0.0000           1
iter:  30 15:14:55   -15.430595c -6.37c -6.21c   +0.0000           1

Occupied states converged after 53 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:14:55  -10.836908     6.9e-01
iter:   2  15:14:56  -10.843921     2.4e-01
iter:   3  15:14:56  -10.842966     2.6e+00
iter:   4  15:14:57  -10.843612     1.3e+00
iter:   5  15:14:57  -10.844338     4.1e-01
iter:   6  15:14:58  -10.844620     2.5e-01
iter:   7  15:14:58  -10.840141     1.1e+01
iter:   8  15:14:59  -10.838753     1.5e+01
iter:   9  15:14:59  -10.844328     1.3e+00
iter:  10  15:15:00  -10.845046     1.3e-01
iter:  11  15:15:00  -10.845031     6.2e-01
iter:  12  15:15:01  -10.844601     2.0e+00
iter:  13  15:15:01  -10.845165     3.2e-01
iter:  14  15:15:02  -10.845308     2.4e-02
iter:  15  15:15:02  -10.845296     8.2e-02
iter:  16  15:15:03  -10.845054     7.4e-01
iter:  17  15:15:03  -10.845244     1.4e-01
iter:  18  15:15:04  -10.845301     4.8e-02
iter:  19  15:15:04  -10.845314     6.2e-02
iter:  20  15:15:05  -10.845293     1.9e-01
iter:  21  15:15:05  -10.845202     4.2e-01
iter:  22  15:15:06  -10.845372     9.4e-03
iter:  23  15:15:06  -10.845377     4.3e-03
iter:  24  15:15:07  -10.845364     4.3e-02
iter:  25  15:15:07  -10.845351     6.3e-02
iter:  26  15:15:08  -10.845357     2.4e-02
iter:  27  15:15:08  -10.845358     1.9e-02
iter:  28  15:15:09  -10.845284     2.2e-01
iter:  29  15:15:09  -10.845368     7.0e-03
iter:  30  15:15:10  -10.845372     1.2e-02
iter:  31  15:15:10  -10.845380     9.8e-03
iter:  32  15:15:11  -10.845336     1.5e-01
iter:  33  15:15:12  -10.845388     7.7e-03
iter:  34  15:15:12  -10.845390     1.2e-03
iter:  35  15:15:13  -10.845385     7.1e-03
iter:  36  15:15:13  -10.845381     1.0e-02
iter:  37  15:15:14  -10.845281     2.6e-01
iter:  38  15:15:15  -10.845373     1.2e-02
iter:  39  15:15:15  -10.845380     7.0e-04
iter:  40  15:15:16  -10.845381     7.7e-03
iter:  41  15:15:16  -10.845357     8.5e-02
iter:  42  15:15:17  -10.845384     2.4e-02
iter:  43  15:15:17  -10.845394     3.2e-03
iter:  44  15:15:18  -10.845395     1.1e-03
iter:  45  15:15:19  -10.845380     3.4e-02
iter:  46  15:15:19  -10.845384     1.7e-02
iter:  47  15:15:19  -10.845377     2.9e-02
iter:  48  15:15:20  -10.845387     2.6e-03
iter:  49  15:15:21  -10.845389     1.5e-03
iter:  50  15:15:21  -10.845388     1.2e-02
iter:  51  15:15:22  -10.845392     1.3e-03
iter:  52  15:15:22  -10.845394     5.3e-05

Unoccupied orbitals converged after 52 iterations

Converged after 30 iterations.

Dipole moment: (0.000000, 0.000039, 0.311638) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.394801)
   1 H  ( 0.000000,  0.000000,  0.002511)
   2 H  ( 0.000000,  0.000000,  0.002523)
   3 H  ( 0.000000,  0.000000,  0.002523)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +19.858157
Potential:      -20.378257
External:        +0.000000
XC:             -15.154281
Entropy (-ST):   +0.000000
Local:           +0.243785
SIC:             +0.000000
--------------------------
Free energy:    -15.430595
Extrapolated:   -15.430595

Spin contamination: 0.919799 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.72626    1.00000    -26.73346    1.00000
    1    -15.54872    1.00000    -15.81144    1.00000
    2    -15.54703    1.00000    -15.81103    1.00000
    3     -9.12860    0.00000    -13.10339    1.00000
    4     -2.47750    1.00000     -1.77046    0.00000
    5     -0.94298    0.00000     -0.07403    0.00000
    6     -0.94294    0.00000     -0.07393    0.00000
    7     -0.48703    0.00000      0.12224    0.00000
    8     -0.05707    0.00000      0.42531    0.00000
    9      0.04262    0.00000      0.57198    0.00000
   10      0.05448    0.00000      0.58820    0.00000
   11      0.22476    0.00000      0.70528    0.00000
   12      0.23013    0.00000      0.74261    0.00000
   13      0.29474    0.00000      0.74592    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.363     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.197     0.197   0.1% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.102     0.005   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 1.042     1.042   0.6% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 124.821     0.440   0.2% |
 Apply hamiltonian:                          0.183     0.183   0.1% |
 Density:                                    0.029     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.024     0.024   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 122.665     2.958   1.7% ||
  Get Search Direction:                     21.359    21.359  11.9% |----|
  Gradient unoccupied orbitals:             14.167     2.106   1.2% |
   Apply hamiltonian:                       10.889    10.889   6.1% |-|
   Orthonormalize:                           1.172     0.021   0.0% |
    calc_s_matrix:                           0.158     0.158   0.1% |
    inverse-cholesky:                        0.403     0.403   0.2% |
    projections:                             0.015     0.015   0.0% |
    rotate_psi_s:                            0.575     0.575   0.3% |
  Inner loop:                               83.587     1.911   1.1% |
   Energy and gradients:                     9.861     0.195   0.1% |
    Unitary gradients:                       0.461     0.461   0.3% |
    e/g grid calculations:                   9.205     0.144   0.1% |
     Apply hamiltonian:                      9.061     9.061   5.1% |-|
   Unitary matrix:                           0.040     0.040   0.0% |
   Update Kohn-Sham energy:                 71.775     0.003   0.0% |
    Density:                                 1.522     0.001   0.0% |
     Atomic density matrices:                0.157     0.157   0.1% |
     Mix:                                    1.107     1.107   0.6% |
     Multipole moments:                      0.082     0.082   0.0% |
     Pseudo density:                         0.175     0.174   0.1% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                            70.250     0.071   0.0% |
     Atomic:                                 0.012     0.012   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.018     0.018   0.0% |
     Communicate:                            4.815     4.815   2.7% ||
     Hartree integrate/restrict:             0.916     0.916   0.5% |
     New Kinetic Energy:                     0.754     0.754   0.4% |
     Poisson:                                5.517     0.238   0.1% |
      Communicate from 1D:                   1.210     1.210   0.7% |
      Communicate from 2D:                   1.035     1.035   0.6% |
      Communicate to 1D:                     0.931     0.931   0.5% |
      Communicate to 2D:                     1.209     1.209   0.7% |
      FFT 1D:                                0.311     0.311   0.2% |
      FFT 2D:                                0.583     0.583   0.3% |
     XC 3D grid:                            58.042    58.042  32.4% |------------|
     vbar:                                   0.104     0.104   0.1% |
  Orthonormalize:                            0.594     0.013   0.0% |
   calc_s_matrix:                            0.091     0.091   0.1% |
   inverse-cholesky:                         0.148     0.148   0.1% |
   projections:                              0.009     0.009   0.0% |
   rotate_psi_s:                             0.333     0.333   0.2% |
 Hamiltonian:                                1.484     0.002   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.086     0.086   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.013     0.013   0.0% |
  Poisson:                                   0.134     0.005   0.0% |
   Communicate from 1D:                      0.028     0.028   0.0% |
   Communicate from 2D:                      0.023     0.023   0.0% |
   Communicate to 1D:                        0.024     0.024   0.0% |
   Communicate to 2D:                        0.027     0.027   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.017     0.017   0.0% |
  XC 3D grid:                                1.230     1.230   0.7% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.020     0.000   0.0% |
  Orthonormalize:                            0.020     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.011     0.011   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      53.022    53.022  29.6% |-----------|
-------------------------------------------------------------------
Total:                                               179.231 100.0%

Memory usage: 522.10 MiB
Date: Mon Oct  2 15:15:26 2023
